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38 #ifndef INTEGRALS_2EL_LAYER_HEADER
39 #define INTEGRALS_2EL_LAYER_HEADER
ergo_real threshold_K
Definition: integrals_2el.h:48
int compute_K_by_boxes_dense(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K_dense, const ergo_real *D_dense, int symmetryFlag)
Definition: integrals_2el_K.cc:1161
Memory allocation/deallocation routines.
#define LOG_CAT_ERROR
Definition: output.h:47
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:112
Definition: integrals_2el.h:45
int compute_2e_matrix_exchange(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_layer.cc:52
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int compute_2e_matrix_exchange(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_layer.cc:52
Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single...
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
Code for computing the Coulomb matrix J.
Code for setting up basis functions starting from shells.
Parameters related to integral evaluation.
#define LOG_AREA_INTEGRALS
Definition: output.h:60
Definition: integral_info.h:148
int compute_2e_matrix_coulomb(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params)
Definition: integrals_2el_layer.cc:73
Functions for computing dense Coulomb and HF exchange matrices.
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
int compute_J_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
Definition: integrals_2el_J.cc:1728
int compute_2e_matrix_coulomb(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params)
Definition: integrals_2el_layer.cc:73
Code for computing the Hartree-Fock exchange matrix K.
Functionality for writing output messages to a text file.